3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
35 34 0 0 0 0 0 0 0999 V2000
6.4173 0.5853 -0.0125 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3146 -1.4019 -0.0136 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1028 0.5546 0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3436 -0.3399 0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2144 -0.2276 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6283 0.4931 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4921 0.6161 -0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8688 -0.4031 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7751 -0.2179 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1828 0.3799 -0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0328 0.6458 -0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4164 -0.5065 -0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2964 -0.1779 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1352 1.1859 -0.8819 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1184 1.2310 0.8782 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3206 -0.9659 0.9484 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3299 -1.0146 -0.8161 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2160 -0.9208 -0.8303 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2447 -0.8493 0.9246 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6527 1.1538 0.9068 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6409 1.1334 -0.8584 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4902 1.2045 -0.9621 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4830 1.3323 0.7944 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8581 -1.0400 0.9253 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8272 -1.0741 -0.8351 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7759 -0.8118 0.9567 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7843 -0.9337 -0.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1804 1.0481 -0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2529 1.0170 0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0300 1.2508 -0.9311 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0568 1.3136 0.8505 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4731 -1.1665 0.7912 H 1 0 0 0 0 0 0 0 0 0 0 0
-7.3988 -1.1279 -0.9811 H 1 0 0 0 0 0 0 0 0 0 0 0
-8.3237 0.1050 -0.1050 H 1 0 0 0 0 0 0 0 0 0 0 0
7.2322 0.0392 -0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 35 1 0 0 0 0
2 13 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
4 6 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 7 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 8 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
M ISO 3 32 2 33 2 34 2
4. International Nomenclature & Identifiers
4.1 IUPAC Name
11,11,11-trideuterioundecanoic acid
4.2 InChI
InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)/i1D3
4.3 InChIKey
ZDPHROOEEOARMN-FIBGUPNXSA-N
4.4 Canonical SMILES
CCCCCCCCCCC(=O)O
4.5 Isomeric SMILES
[2H]C([2H])([2H])CCCCCCCCCC(=O)O
4.6 SDF file
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
5.4 Infrared spectroscopy (IR)
5.5 Ultraviolet/visible spectroscopy (UV/Vis)
